R90
Summary
Name: | ~{N}-[5-[[(3~{R})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide |
Formula: | C16 H18 N8 O S2 |
Formal charge: | 0 |
Formula weight: | 402.497 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 3.1.0.0 | ~{N}-[5-[[(3~{R})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C16H18N8OS2/c17-13-20-23-16(26-13)24-7-6-11(9-24)18-14-21-22-15(27-14)19-12(25)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,17,20)(H,18,21)(H,19,22,25)/t11-/m1/s1 |
InChIKey | InChI | 1.06 | XEPCFWCPQXKTNL-LLVKDONJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1sc(nn1)N2CC[C@H](C2)Nc3sc(NC(=O)Cc4ccccc4)nn3 |
SMILES | CACTVS | 3.385 | Nc1sc(nn1)N2CC[CH](C2)Nc3sc(NC(=O)Cc4ccccc4)nn3 |
SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CC(=O)Nc2nnc(s2)N[C@@H]3CCN(C3)c4nnc(s4)N |
SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4nnc(s4)N |